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NCID-ZINC04934124

 MMsINC code: MMs02416960
Type: Neutral
Formula: C20H26O6
SMILES:   O1C2C(C(C)C1=O)C(OC(=O)C=C(C)C)C1(C(C=CC1=O)C(C)C2O)C
InChI:   InChI=1/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12+,15+,16+,17-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -2.92335  SlogP: 1.8141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187249  Sterimol/B1: 3.35469  Sterimol/B2: 4.27705  Sterimol/B3: 4.90658
  Sterimol/B4: 6.71176  Sterimol/L: 14.1429 
 
 Surface and Volume Properties
  Accessible surface: 545.747  Positive charged surface: 347.062  Negative charged surface: 198.685  Volume: 337
  Hydrophobic surface: 371.023  Hydrophilic surface: 174.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.